(1R,5S,8S)-8-methoxy-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.2.1]octane

• ChemBase ID: 671526
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C18H23NO2/c1-12-15-5-3-4-6-16(15)21-17(12)11-19-9-13-7-8-14(10-19)18(13)20-2/h3-6,13-14,18H,7-11H2,1-2H3/t13-,14+,18+
• InChIKey: JRNAVKLEGHANRG-UOIKSKOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-8-methoxy-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S,8S)-8-methoxy-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.2.1]octane
• Synonyms: (8-syn)-8-methoxy-3-[(3-methyl-1-benzofuran-2-yl)methyl]-3-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4284051
• LogD (pH = 7.4): 0.8359721
• Log P: 2.9632957
• Molar Refractivity: 83.8666 cm^3
• Polarizability: 33.828228 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -3.07
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 3